tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate

C21H28ClN3O3 — CID 90240802

IUPACtert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)c2ccc3[nH]ccc3c2Cl)CCCCC1
InChIInChI=1S/C21H28ClN3O3/c1-20(2,3)28-19(27)25-21(10-5-4-6-11-21)13-24-18(26)15-7-8-16-14(17(15)22)9-12-23-16/h7-9,12,23H,4-6,10-11,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWZHZIQCCRXDCNP-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate

tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate (PubChem CID 90240802) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate
PubChem CID90240802
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nametert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)c2ccc3[nH]ccc3c2Cl)CCCCC1
InChIInChI=1S/C21H28ClN3O3/c1-20(2,3)28-19(27)25-21(10-5-4-6-11-21)13-24-18(26)15-7-8-16-14(17(15)22)9-12-23-16/h7-9,12,23H,4-6,10-11,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWZHZIQCCRXDCNP-UHFFFAOYSA-N
XLogP4.78
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate (CID 90240802) is tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)c2ccc3[nH]ccc3c2Cl)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate?
The InChIKey is WZHZIQCCRXDCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-20(2,3)28-19(27)25-21(10-5-4-6-11-21)13-24-18(26)15-7-8-16-14(17(15)22)9-12-23-16/h7-9,12,23H,4-6,10-11,13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate has a molecular weight of 405.93 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(4-chloro-1H-indole-5-carbonyl)amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 90240802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).